5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid

C13H17NO5S — CID 117482240

IUPAC5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17NO5S/c1-19-10-4-3-5-11(20(2,17)18)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyQWDLZHOICIPBKM-UHFFFAOYSA-N
MW299.35 g/mol
LogP0.83
Rot. Bonds4

About 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid

5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (PubChem CID 117482240) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
PubChem CID117482240
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(S(C)(=O)=O)c1C1CC(C(=O)O)CN1
InChIInChI=1S/C13H17NO5S/c1-19-10-4-3-5-11(20(2,17)18)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16)
InChIKeyQWDLZHOICIPBKM-UHFFFAOYSA-N
XLogP0.83
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[2-(1,1-difluoroethyl)-6-methoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117459325
5-(2-methoxy-6-methylsulfanylphenyl)pyrrolidine-3-carboxylic acid
CID 117421837
5-(2,4,5-trimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117451340
5-(2-methoxy-3,6-dimethylphenyl)pyrrolidine-3-carboxylic acid
CID 117376089
5-(2,6-difluorophenyl)pyrrolidine-3-carboxylic acid
CID 117326291
5-(4-fluoro-3-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid
CID 117463493
5-(3-methoxy-1,4-dimethyl-5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidine-3-carboxylic acid
CID 117488531
5-(3,5-dimethoxy-2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117416973
5-(2-hydroxy-4,5-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117421330
5-(2-ethyl-3,4-dimethoxyphenyl)pyrrolidine-3-carboxylic acid
CID 117447837
5-[4-(dimethylamino)-2,5-dimethoxyphenyl]pyrrolidine-3-carboxylic acid
CID 117474882
5-(6-fluoro-2-methoxy-3-methylphenyl)pyrrolidine-3-carboxylic acid
CID 117385648

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid (CID 117482240) is 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is COc1cccc(S(C)(=O)=O)c1C1CC(C(=O)O)CN1.
What is the InChIKey of 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is QWDLZHOICIPBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c1-19-10-4-3-5-11(20(2,17)18)12(10)9-6-8(7-14-9)13(15)16/h3-5,8-9,14H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid?
5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 299.35 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxy-6-methylsulfonylphenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 117482240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).